5-bromo-1-(oxan-2-yl)-1H-pyrazolo[3,4-b]pyridine-3-carbaldehyde

• ChemBase ID: 65890
• Molecular Formular: C12H12BrN3O2
• Molecular Mass: 310.14658
• Monoisotopic Mass: 309.01128864
• SMILES: c1(cnc2c(c1)c(nn2C1OCCCC1)C=O)Br
• Canonical SMILES: O=Cc1nn(c2c1cc(Br)cn2)C1CCCCO1
• InChI: InChI=1S/C12H12BrN3O2/c13-8-5-9-10(7-17)15-16(12(9)14-6-8)11-3-1-2-4-18-11/h5-7,11H,1-4H2
• InChIKey: YRXAXHQORNJKKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-1-(oxan-2-yl)-1H-pyrazolo[3,4-b]pyridine-3-carbaldehyde
• IUPAC Traditional name: 5-bromo-1-(oxan-2-yl)pyrazolo[3,4-b]pyridine-3-carbaldehyde
• Synonyms: 5-Bromo-1-(tetrahydro-2H-pyran-2-yl)-1H-pyrazolo[3,4-b]pyridine-3-carbaldehyde

Database IDs

• MDL Number: MFCD21648259
• PubChem SID: 162031629
• PubChem CID: 58377586

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.626136
• LogD (pH = 7.4): 2.6261387
• Log P: 2.6261387
• Molar Refractivity: 80.9399 cm^3
• Polarizability: 27.0386 Å^3
• Polar Surface Area: 57.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%